Select a section from the left sidebar
(3beta,12alpha,14beta,16beta)-12-hydroxycholest-5-ene-3,16-diyl bis(beta-D-glucopyranoside)
- Family: Plantae - Zygophyllaceae
- Kingdom: Plantae
-
Class: Steroid
- Subclass: Steroidal Glycoside
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C(=CC[C@@H]4[C@@H]3C[C@H](O)[C@]3([C@@H]4C[C@@H](C3[C@@H](CCCC(C)C)C)O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)C)C2)C)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C39H66O13/c1-18(2)7-6-8-19(3)29-25(50-37-35(48)33(46)31(44)27(17-41)52-37)14-24-22-10-9-20-13-21(49-36-34(47)32(45)30(43)26(16-40)51-36)11-12-38(20,4)23(22)15-28(42)39(24,29)5/h9,18-19,21-37,40-48H,6-8,10-17H2,1-5H3/t19-,21+,22-,23+,24-,25+,26-,27-,28+,29?,30-,31-,32+,33+,34-,35-,36-,37-,38+,39-/m1/s1 |
| InChIKey | CCWZMAUUZZHJLK-OCFJMENLSA-N |
| Formula | C39H66O13 |
| HBA | 13 |
| HBD | 9 |
| MW | 742.94 |
| Rotatable Bonds | 11 |
| TPSA | 218.99 |
| LogP | 0.98 |
| Number Rings | 6 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 52 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.95 |
| Exact Mass | 742.45 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Balanites aegyptiaca | Zygophyllaceae | Plantae | 886265 |
Showing of synonyms
(3beta,12alpha,14beta,16beta)-12-hydroxycholest-5-ene-3,16-diyl bis(beta-D-glucopyranoside)
- Farid H, Haslinger H, et al. (2002). New Steroidal Glycosides from Balanites aegyptiaca. Helvetica, 2002, 85(4),1019-1026. [View]
No compound-protein relationship available.
SMILES: O1CCCCC1OC(C2)CC(C23)CCC4C3CC=C5C4CCC(C5)OC6CCCCO6
Level: 2
Mol. Weight: 742.94 g/mol
SMILES: O1CCCCC1OC(C2)CC(C23)CCC4C3CC=C5C4CCCC5
Level: 1
Mol. Weight: 742.94 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCC(C4)OC5CCCCO5
Level: 1
Mol. Weight: 742.94 g/mol
SMILES: C1CCC(C12)CCC3C2CC=C4C3CCCC4
Level: 0
Mol. Weight: 742.94 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 742.94 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.45
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -0.820
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 643.7
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.980
- Plasma Protein Binding
- 98.86
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 1.220
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -14.550
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.740
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 5.940
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -1168521.780
- Rat (Acute)
- 3.610
- Rat (Chronic Oral)
- 3.980
- Fathead Minnow
- 1482.860
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 128459.780
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 4.060
- Log(P)
- 2.85
- Log S
- -3.08
- Log(Vapor Pressure)
- -4112.77
- Melting Point
- 226.7
- pKa Acid
- -2.61
- pKa Basic
- 7.3
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7718 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7351 |
| Putative b-glycan phosphorylase | Q21MB1 | Q21MB1_SACD2 | Saccharophagus degradans | 4 | 0.7133 |